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3,5-Dimethyl-4-Isoxazolemethanol
CAS: 19788-36-4 | C6H9NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
19788-36-4
Molecular Formula:
C6H9NO2
Molecular Mass:
127.14 g/mol
Names and Synonyms:
3,5-Dimethyl-4-Isoxazolemethanol
4-Isoxazolemethanol, 3,5-dimethyl-
3,5-Dimethyl-4-isoxazolemethanol
NSC 151752
(3,5-Dimethylisoxazol-4-yl)methanol
(3,5-Dimethyl-1,2-oxazol-4-yl)methanol
(Dimethyl-1,2-oxazol-4-yl)methanol
Identifiers:
SMILES:
Cc1noc(C)c1CO
InChI:
InChI=1S/C6H9NO2/c1-4-6(3-8)5(2)9-7-4/h8H,3H2,1-2H3
Key Properties
Melting Point
73-74 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 127.14 g/mol | CAS Common Chemistry |
| 127.14299999999999 g/mol | RDKit | |
| 127.063328528 g/mol | RDKit | |
| Canonical SMILES | OCC=1C(=NOC1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H9NO2/c1-4-6(3-8)5(2)9-7-4/h8H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JISPGFYJPXGNBY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 73-74 °C | CAS Common Chemistry |
| Name | 3,5-Dimethyl-4-isoxazolemethanol | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.260000000000005 Ų | RDKit |
| LogP | 0.7837399999999999 | RDKit |
| Molar Refractivity | 31.89979999999999 | RDKit |
